1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C22H22F2N2O2S — CID 46017275

IUPAC1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCC(C)CC(=O)N1CCSC12C(=O)N(Cc1ccc(F)c(F)c1)c1ccccc12
InChIInChI=1S/C22H22F2N2O2S/c1-14(2)11-20(27)26-9-10-29-22(26)16-5-3-4-6-19(16)25(21(22)28)13-15-7-8-17(23)18(24)12-15/h3-8,12,14H,9-11,13H2,1-2H3
InChIKeyUPWWHPPIEBYWCN-UHFFFAOYSA-N
MW416.49 g/mol
LogP4.29
Rot. Bonds4

About 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 46017275) has the molecular formula C22H22F2N2O2S and a molecular weight of 416.49 g/mol. Its IUPAC name is 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID46017275
Molecular FormulaC22H22F2N2O2S
Molecular Weight416.49 g/mol
Exact Mass416.14
IUPAC Name1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCC(C)CC(=O)N1CCSC12C(=O)N(Cc1ccc(F)c(F)c1)c1ccccc12
InChIInChI=1S/C22H22F2N2O2S/c1-14(2)11-20(27)26-9-10-29-22(26)16-5-3-4-6-19(16)25(21(22)28)13-15-7-8-17(23)18(24)12-15/h3-8,12,14H,9-11,13H2,1-2H3
InChIKeyUPWWHPPIEBYWCN-UHFFFAOYSA-N
XLogP4.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[(3,4-difluorophenyl)methyl]-3-(4-fluorobenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017271
3-(4-chlorobenzoyl)-1'-[(3,4-difluorophenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017282
(2S)-1'-[(3,4-difluorophenyl)methyl]-N-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185599
(2R)-5'-methyl-3-(3-methylbutanoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186282
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187358
(2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186603
(2R)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxy-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187506
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methoxy-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187482
1'-[(3-fluorophenyl)methyl]-3-(2-methoxyacetyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016823
(2R)-1'-[(3-methylphenyl)methyl]-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186074
1'-[(4-methylphenyl)methyl]-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839177
1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017335

Frequently Asked Questions

What is the IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 46017275) is 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is CC(C)CC(=O)N1CCSC12C(=O)N(Cc1ccc(F)c(F)c1)c1ccccc12.
What is the InChIKey of 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is UPWWHPPIEBYWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O2S/c1-14(2)11-20(27)26-9-10-29-22(26)16-5-3-4-6-19(16)25(21(22)28)13-15-7-8-17(23)18(24)12-15/h3-8,12,14H,9-11,13H2,1-2H3.
What are the key properties of 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 416.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 46017275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).